2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C28H37F3N6O3S — CID 22143112

IUPAC2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC)C1
InChIInChI=1S/C28H37F3N6O3S/c1-4-12-37-13-11-23(33-15-18-5-8-20(41-3)9-6-18)24(17-37)35-25(38)16-34-26(39)21-14-19(28(29,30)31)7-10-22(21)36-27(40)32-2/h5-10,14,23-24,33H,4,11-13,15-17H2,1-3H3,(H,34,39)(H,35,38)(H2,32,36,40)
InChIKeyINPOAGGWPPCRMS-UHFFFAOYSA-N
MW594.70 g/mol
LogP3.67
Rot. Bonds11

About 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 22143112) has the molecular formula C28H37F3N6O3S and a molecular weight of 594.70 g/mol. Its IUPAC name is 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID22143112
Molecular FormulaC28H37F3N6O3S
Molecular Weight594.70 g/mol
Exact Mass594.26
IUPAC Name2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC)C1
InChIInChI=1S/C28H37F3N6O3S/c1-4-12-37-13-11-23(33-15-18-5-8-20(41-3)9-6-18)24(17-37)35-25(38)16-34-26(39)21-14-19(28(29,30)31)7-10-22(21)36-27(40)32-2/h5-10,14,23-24,33H,4,11-13,15-17H2,1-3H3,(H,34,39)(H,35,38)(H2,32,36,40)
InChIKeyINPOAGGWPPCRMS-UHFFFAOYSA-N
XLogP3.67
TPSA114.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143334
Bms ccr2 22
CID 24801690
2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 2867455
2-(3,3-diethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10129343
2-(3-ethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10175423
2-(3-isopropylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10196988
2-(3-cyclopentylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10240278
2-(3,3-dimethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10312346
(+/-)-2-amino-N-(2-(4-(4-(methylthio)benzamido)piperidin-3-ylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 22143196
(+/-)-2-amino-N-(2-(5-amino 2-(4-(methylthio)benzamido)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 22143225
2-amino-N-[2-[[1-methyl-4-[(4-methylsulfanylbenzoyl)amino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143255
(+/-)-2-amino-N-(2-(4-(4-(methylthio)benzylamino)piperidin-3-ylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 22143293

Frequently Asked Questions

What is the IUPAC name of 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 22143112) is 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC)C1.
What is the InChIKey of 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is INPOAGGWPPCRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O3S/c1-4-12-37-13-11-23(33-15-18-5-8-20(41-3)9-6-18)24(17-37)35-25(38)16-34-26(39)21-14-19(28(29,30)31)7-10-22(21)36-27(40)32-2/h5-10,14,23-24,33H,4,11-13,15-17H2,1-3H3,(H,34,39)(H,35,38)(H2,32,36,40).
What are the key properties of 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 594.70 g/mol, XLogP of 3.67, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22143112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).